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IBS-ZINC05207946

 MMsINC code: MMs01930800
Type: Neutral
Formula: C20H19N6+
SMILES:   [nH+]1c2c([nH]c1-c1c3nc4c(nc3n(CCC)c1N)cccc4)cccc2
InChI:   InChI=1/C20H18N6/c1-2-11-26-18(21)16(19-23-13-8-4-5-9-14(13)24-19)17-20(26)25-15-10-6-3-7-12(15)22-17/h3-10H,2,11,21H2,1H3,(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.414 g/mol  logS: -6.1885  SlogP: 3.8055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252351  Sterimol/B1: 2.38476  Sterimol/B2: 2.44696  Sterimol/B3: 3.22899
  Sterimol/B4: 10.8708  Sterimol/L: 15.8163 
 
 Surface and Volume Properties
  Accessible surface: 608.921  Positive charged surface: 399.088  Negative charged surface: 209.833  Volume: 333
  Hydrophobic surface: 460.242  Hydrophilic surface: 148.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01930801
IBS-ZINC05207946